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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DNL DNL '6-AMINO-HEXANAL ' non-polymer 21 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DNL O O O 0.000 0.000 0.000 0.000
DNL C C C1 0.000 -0.997 -0.115 0.672
DNL H H H 0.000 -0.992 -0.758 1.536
DNL CA C CH2 0.000 -2.246 0.641 0.302
DNL HA2 H H 0.000 -2.086 1.166 -0.643
DNL HA H H 0.000 -2.477 1.366 1.085
DNL CB C CH2 0.000 -3.411 -0.340 0.151
DNL HB1 H H 0.000 -3.568 -0.865 1.096
DNL HB2 H H 0.000 -3.178 -1.064 -0.632
DNL CG C CH2 0.000 -4.680 0.429 -0.224
DNL HG1 H H 0.000 -4.521 0.954 -1.168
DNL HG2 H H 0.000 -4.911 1.153 0.559
DNL CD C CH2 0.000 -5.844 -0.552 -0.374
DNL HD1 H H 0.000 -6.001 -1.077 0.570
DNL HD2 H H 0.000 -5.610 -1.276 -1.158
DNL CE C CH2 0.000 -7.113 0.216 -0.750
DNL HE1 H H 0.000 -6.953 0.741 -1.694
DNL HE2 H H 0.000 -7.344 0.940 0.034
DNL NZ N NH2 0.000 -8.230 -0.726 -0.894
DNL HZ2 H H 0.000 -8.086 -1.718 -0.747
DNL HZ1 H H 0.000 -9.154 -0.390 -1.142
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DNL O n/a C START
DNL C O CA .
DNL H C . .
DNL CA C CB .
DNL HA2 CA . .
DNL HA CA . .
DNL CB CA CG .
DNL HB1 CB . .
DNL HB2 CB . .
DNL CG CB CD .
DNL HG1 CG . .
DNL HG2 CG . .
DNL CD CG CE .
DNL HD1 CD . .
DNL HD2 CD . .
DNL CE CD NZ .
DNL HE1 CE . .
DNL HE2 CE . .
DNL NZ CE HZ1 .
DNL HZ2 NZ . .
DNL HZ1 NZ . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
DNL CA C single 1.510 0.020
DNL CB CA single 1.524 0.020
DNL HA2 CA single 1.092 0.020
DNL HA CA single 1.092 0.020
DNL C O double 1.220 0.020
DNL H C single 1.077 0.020
DNL CG CB single 1.524 0.020
DNL HB1 CB single 1.092 0.020
DNL HB2 CB single 1.092 0.020
DNL CD CG single 1.524 0.020
DNL HG1 CG single 1.092 0.020
DNL HG2 CG single 1.092 0.020
DNL CE CD single 1.524 0.020
DNL HD1 CD single 1.092 0.020
DNL HD2 CD single 1.092 0.020
DNL NZ CE single 1.450 0.020
DNL HE1 CE single 1.092 0.020
DNL HE2 CE single 1.092 0.020
DNL HZ1 NZ single 1.010 0.020
DNL HZ2 NZ single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DNL O C H 123.000 3.000
DNL O C CA 120.500 3.000
DNL H C CA 120.000 3.000
DNL C CA HA2 109.470 3.000
DNL C CA HA 109.470 3.000
DNL C CA CB 109.470 3.000
DNL HA2 CA HA 107.900 3.000
DNL HA2 CA CB 109.470 3.000
DNL HA CA CB 109.470 3.000
DNL CA CB HB1 109.470 3.000
DNL CA CB HB2 109.470 3.000
DNL CA CB CG 111.000 3.000
DNL HB1 CB HB2 107.900 3.000
DNL HB1 CB CG 109.470 3.000
DNL HB2 CB CG 109.470 3.000
DNL CB CG HG1 109.470 3.000
DNL CB CG HG2 109.470 3.000
DNL CB CG CD 111.000 3.000
DNL HG1 CG HG2 107.900 3.000
DNL HG1 CG CD 109.470 3.000
DNL HG2 CG CD 109.470 3.000
DNL CG CD HD1 109.470 3.000
DNL CG CD HD2 109.470 3.000
DNL CG CD CE 111.000 3.000
DNL HD1 CD HD2 107.900 3.000
DNL HD1 CD CE 109.470 3.000
DNL HD2 CD CE 109.470 3.000
DNL CD CE HE1 109.470 3.000
DNL CD CE HE2 109.470 3.000
DNL CD CE NZ 109.470 3.000
DNL HE1 CE HE2 107.900 3.000
DNL HE1 CE NZ 109.470 3.000
DNL HE2 CE NZ 109.470 3.000
DNL CE NZ HZ2 120.000 3.000
DNL CE NZ HZ1 120.000 3.000
DNL HZ2 NZ HZ1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
DNL var_1 O C CA CB 124.963 20.000 1
DNL var_2 C CA CB CG 179.968 20.000 3
DNL var_3 CA CB CG CD 179.998 20.000 3
DNL var_4 CB CG CD CE -179.995 20.000 3
DNL var_5 CG CD CE NZ 179.996 20.000 3
DNL var_6 CD CE NZ HZ1 179.998 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DNL plan-1 C 0.020
DNL plan-1 CA 0.020
DNL plan-1 O 0.020
DNL plan-1 H 0.020
DNL plan-2 NZ 0.020
DNL plan-2 CE 0.020
DNL plan-2 HZ1 0.020
DNL plan-2 HZ2 0.020
# ------------------------------------------------------
|
